2-(2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 601591
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2c(OC(C(=O)O)C)cccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)21-13-22-19(14)24-10-8-23(9-11-24)12-17-6-4-5-7-18(17)27-16(3)20(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)
• InChIKey: WLXFALBBPSPFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6284342
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.018758984
• LogD (pH = 7.4): -0.15014717
• Log P: 0.12751141
• 摩尔折射率: 104.8015 cm^3
• 极化性: 39.52145 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.63
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6